11775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 2 3 4 5 8 6 9 7 10 11 20 12 21 13 22 14 23 15 24 16 25 17 26 18 27 19 28 17 29 18 30 19 31 32 33 34 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 4.5981 4.5981 5.4641 3.732 3.732 6.3301 3.732 5.4641 5.4641 2.866 3.732 7.1962 2.866 5.4641 6.3301 2 4.5981 7.1962 2 3.1951 6.3301 4.269 6.001 4.9272 2.866 3.1951 7.7331 2.866 6.001 6.3301 1.4631 4.5981 7.7331 1.4631 0.5 -0.5 1 1 -1 0.5 2 -1 2 0.5 -2 1 2.5 -2 2.5 1 -2.5 2 2 -0.69 -0.12 2.31 -0.69 2.31 -0.12 -2.31 0.69 3.12 -2.31 3.12 0.69 -3.12 2.31 2.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 6 7 8 9 10 11 12 13 14 15 16 5 8 6 9 7 10 11 12 13 14 15 16 17 18 19 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A00000000000000000000000000000000000000003060C0000000000000015000001C0000000000080881100030C083000000800024424000820000210200088800006488082062C09191842008608000C8C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diphenylaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diphenylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-diphenylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diphenylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diphenylaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 triphenylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODHXBMXNKOYIBV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.120449483 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.120449483 19 0 0 0 0 0 0 0 1 -1